data_MOD
# 
_chem_comp.id                                    MOD 
_chem_comp.name                                  "L-METHIONYL ADENYLATE" 
_chem_comp.type                                  "L-PEPTIDE LINKING" 
_chem_comp.pdbx_type                             ATOMP 
_chem_comp.formula                               "C15 H27 N6 O7 P S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2003-05-30 
_chem_comp.pdbx_modified_date                    2009-01-07 
_chem_comp.pdbx_ambiguous_flag                   N 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        466.450 
_chem_comp.one_letter_code                       X 
_chem_comp.three_letter_code                     MOD 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        ? 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
# 
loop_
_chem_comp_atom.comp_id 
_chem_comp_atom.atom_id 
_chem_comp_atom.alt_atom_id 
_chem_comp_atom.type_symbol 
_chem_comp_atom.charge 
_chem_comp_atom.pdbx_align 
_chem_comp_atom.pdbx_aromatic_flag 
_chem_comp_atom.pdbx_leaving_atom_flag 
_chem_comp_atom.pdbx_stereo_config 
_chem_comp_atom.model_Cartn_x 
_chem_comp_atom.model_Cartn_y 
_chem_comp_atom.model_Cartn_z 
_chem_comp_atom.pdbx_model_Cartn_x_ideal 
_chem_comp_atom.pdbx_model_Cartn_y_ideal 
_chem_comp_atom.pdbx_model_Cartn_z_ideal 
_chem_comp_atom.pdbx_component_atom_id 
_chem_comp_atom.pdbx_component_comp_id 
_chem_comp_atom.pdbx_ordinal 
MOD N2     N2   N 0 1 N N N 8.169  19.724 13.519 -5.950  0.386  1.794  N2     MOD 1  
MOD CA     CA   C 0 1 N N S 9.508  20.116 13.035 -5.684  -0.420 0.594  CA     MOD 2  
MOD CB     CB   C 0 1 N N N 9.575  20.465 11.537 -6.952  -0.497 -0.259 CB     MOD 3  
MOD CG     CG   C 0 1 N N N 9.106  19.376 10.564 -8.037  -1.258 0.508  CG     MOD 4  
MOD SD     SD   S 0 1 N N N 9.291  20.024 8.903  -9.540  -1.350 -0.504 SD     MOD 5  
MOD CE     CE   C 0 1 N N N 8.701  18.615 7.931  -10.620 -2.276 0.622  CE     MOD 6  
MOD C9     C9   C 0 1 N N N 10.012 21.342 13.819 -4.562  0.230  -0.218 C9     MOD 7  
MOD O1     O1   O 0 1 N N N 8.995  22.066 14.372 -3.349  0.197  0.536  O1     MOD 8  
MOD P1     P1   P 0 1 N N S 9.370  23.387 15.204 -2.217  0.893  -0.374 P1     MOD 9  
MOD O1S    O1S  O 0 1 N N N 8.061  23.817 15.610 -1.964  0.002  -1.691 O1S    MOD 10 
MOD O2S    O2S  O 0 1 N N N 10.285 23.053 16.275 -2.668  2.245  -0.773 O2S    MOD 11 
MOD "O5'"  O5*  O 0 1 N N N 10.013 24.451 14.234 -0.849  1.009  0.466  "O5'"  MOD 12 
MOD "C5'"  C5*  C 0 1 N N N 9.308  24.953 13.075 0.075   1.736  -0.347 "C5'"  MOD 13 
MOD "C4'"  C4*  C 0 1 N N R 10.231 25.946 12.350 1.403   1.883  0.398  "C4'"  MOD 14 
MOD "O4'"  O4*  O 0 1 N N N 10.345 27.045 13.249 2.023   0.595  0.550  "O4'"  MOD 15 
MOD "C3'"  C3*  C 0 1 N N S 11.654 25.377 12.161 2.367   2.765  -0.419 "C3'"  MOD 16 
MOD "O3'"  O3*  O 0 1 N N N 11.999 25.507 10.780 2.742   3.928  0.322  "O3'"  MOD 17 
MOD "C2'"  C2*  C 0 1 N N R 12.511 26.228 13.081 3.599   1.854  -0.660 "C2'"  MOD 18 
MOD "O2'"  O2*  O 0 1 N N N 13.836 26.377 12.626 4.814   2.591  -0.512 "O2'"  MOD 19 
MOD "C1'"  C1*  C 0 1 N N R 11.685 27.510 13.252 3.450   0.801  0.468  "C1'"  MOD 20 
MOD N9     N9   N 0 1 N N N 12.017 28.126 14.543 4.132   -0.445 0.110  N9     MOD 21 
MOD C8     C8   C 0 1 N N N 11.825 27.665 15.817 3.867   -1.261 -0.975 C8     MOD 22 
MOD N7     N7   N 0 1 N N N 12.271 28.501 16.770 4.760   -2.191 -1.130 N7     MOD 23 
MOD C5     C5   C 0 1 N N N 12.788 29.578 16.087 5.747   -2.079 -0.223 C5     MOD 24 
MOD C6     C6   C 0 1 N N N 13.402 30.777 16.431 6.978   -2.618 -0.102 C6     MOD 25 
MOD N6     N6   N 0 1 N N N 13.610 31.095 17.716 7.486   -3.595 -0.952 N6     MOD 26 
MOD N1     N1   N 0 1 N N N 13.815 31.673 15.471 7.693   -2.072 0.993  N1     MOD 27 
MOD C2     C2   C 0 1 N N N 13.632 31.397 14.136 7.547   -0.709 1.187  C2     MOD 28 
MOD N3     N3   N 0 1 N N N 13.041 30.241 13.704 6.354   -0.179 1.105  N3     MOD 29 
MOD C4     C4   C 0 1 N N S 12.628 29.347 14.679 5.242   -1.084 0.821  C4     MOD 30 
MOD HN21   1HN2 H 0 0 N N N 7.802  18.954 12.960 -6.223  1.302  1.473  HN21   MOD 31 
MOD HN22   2HN2 H 0 0 N N N 8.125  19.493 14.512 -6.759  -0.018 2.241  HN22   MOD 32 
MOD HA     HA   H 0 1 N N N 10.145 19.216 13.197 -5.384  -1.425 0.891  HA     MOD 33 
MOD HB1    1HB  H 0 1 N N N 10.609 20.787 11.271 -6.732  -1.019 -1.190 HB1    MOD 34 
MOD HB2    2HB  H 0 1 N N N 9.013  21.409 11.345 -7.303  0.510  -0.481 HB2    MOD 35 
MOD HG1    1HG  H 0 1 N N N 8.072  19.017 10.778 -8.257  -0.736 1.439  HG1    MOD 36 
MOD HG2    2HG  H 0 1 N N N 9.631  18.404 10.713 -7.686  -2.266 0.730  HG2    MOD 37 
MOD HE1    1HE  H 0 1 N N N 7.684  18.241 8.192  -10.744 -1.716 1.549  HE1    MOD 38 
MOD HE2    2HE  H 0 1 N N N 8.816  19.018 6.898  -11.593 -2.422 0.153  HE2    MOD 39 
MOD HE3    3HE  H 0 1 N N N 9.212  17.644 8.130  -10.173 -3.245 0.839  HE3    MOD 40 
MOD H91    1H9  H 0 1 N N N 10.661 21.986 13.181 -4.426  -0.317 -1.151 H91    MOD 41 
MOD H92    2H9  H 0 1 N N N 10.758 21.044 14.592 -4.825  1.264  -0.438 H92    MOD 42 
MOD HOS1   1HOS H 0 0 N N N 8.283  24.599 16.102 -1.673  -0.869 -1.387 HOS1   MOD 43 
MOD "H5'1" 1H5* H 0 0 N N N 8.317  25.394 13.331 0.239   1.198  -1.280 "H5'1" MOD 44 
MOD "H5'2" 2H5* H 0 0 N N N 8.941  24.139 12.407 -0.331  2.724  -0.563 "H5'2" MOD 45 
MOD "H4'"  H4*  H 0 1 N N N 9.819  26.195 11.344 1.232   2.330  1.377  "H4'"  MOD 46 
MOD "H3'"  H3*  H 0 1 N N N 11.776 24.298 12.413 1.912   3.050  -1.368 "H3'"  MOD 47 
MOD H2     H2   H 0 1 N Y N 12.875 25.157 10.664 3.389   4.405  -0.215 H2     MOD 48 
MOD H1     H1   H 0 1 N N N 12.708 25.765 14.076 3.550   1.381  -1.641 H1     MOD 49 
MOD "H2'"  H2*  H 0 1 N N N 14.372 26.910 13.202 4.847   3.225  -1.241 "H2'"  MOD 50 
MOD "H1'"  H1*  H 0 1 N N N 11.871 28.276 12.463 3.836   1.191  1.410  "H1'"  MOD 51 
MOD H8     H8   H 0 1 N N N 11.350 26.699 16.056 3.011   -1.139 -1.622 H8     MOD 52 
MOD HN61   1HN6 H 0 0 N N N 14.131 30.334 18.152 6.946   -3.928 -1.685 HN61   MOD 53 
MOD HN62   2HN6 H 0 0 N N N 14.061 31.975 17.968 8.380   -3.943 -0.811 HN62   MOD 54 
MOD HN1    HN1  H 0 1 N N N 14.803 31.873 15.624 8.249   -2.618 1.570  HN1    MOD 55 
MOD H3     H3   H 0 1 N N N 13.972 32.129 13.384 8.407   -0.092 1.404  H3     MOD 56 
MOD H4     H4   H 0 1 N N N 12.828 29.815 13.687 4.906   -1.595 1.723  H4     MOD 57 
# 
loop_
_chem_comp_bond.comp_id 
_chem_comp_bond.atom_id_1 
_chem_comp_bond.atom_id_2 
_chem_comp_bond.value_order 
_chem_comp_bond.pdbx_aromatic_flag 
_chem_comp_bond.pdbx_stereo_config 
_chem_comp_bond.pdbx_ordinal 
MOD N2    CA     SING N N 1  
MOD N2    HN21   SING N N 2  
MOD N2    HN22   SING N N 3  
MOD CA    CB     SING N N 4  
MOD CA    C9     SING N N 5  
MOD CA    HA     SING N N 6  
MOD CB    CG     SING N N 7  
MOD CB    HB1    SING N N 8  
MOD CB    HB2    SING N N 9  
MOD CG    SD     SING N N 10 
MOD CG    HG1    SING N N 11 
MOD CG    HG2    SING N N 12 
MOD SD    CE     SING N N 13 
MOD CE    HE1    SING N N 14 
MOD CE    HE2    SING N N 15 
MOD CE    HE3    SING N N 16 
MOD C9    O1     SING N N 17 
MOD C9    H91    SING N N 18 
MOD C9    H92    SING N N 19 
MOD O1    P1     SING N N 20 
MOD P1    O1S    SING N N 21 
MOD P1    O2S    DOUB N N 22 
MOD P1    "O5'"  SING N N 23 
MOD O1S   HOS1   SING N N 24 
MOD "O5'" "C5'"  SING N N 25 
MOD "C5'" "C4'"  SING N N 26 
MOD "C5'" "H5'1" SING N N 27 
MOD "C5'" "H5'2" SING N N 28 
MOD "C4'" "O4'"  SING N N 29 
MOD "C4'" "C3'"  SING N N 30 
MOD "C4'" "H4'"  SING N N 31 
MOD "O4'" "C1'"  SING N N 32 
MOD "C3'" "O3'"  SING N N 33 
MOD "C3'" "C2'"  SING N N 34 
MOD "C3'" "H3'"  SING N N 35 
MOD "O3'" H2     SING N N 36 
MOD "C2'" "O2'"  SING N N 37 
MOD "C2'" "C1'"  SING N N 38 
MOD "C2'" H1     SING N N 39 
MOD "O2'" "H2'"  SING N N 40 
MOD "C1'" N9     SING N N 41 
MOD "C1'" "H1'"  SING N N 42 
MOD N9    C8     SING N N 43 
MOD N9    C4     SING N N 44 
MOD C8    N7     DOUB N N 45 
MOD C8    H8     SING N N 46 
MOD N7    C5     SING N N 47 
MOD C5    C6     DOUB N N 48 
MOD C5    C4     SING N N 49 
MOD C6    N6     SING N N 50 
MOD C6    N1     SING N N 51 
MOD N6    HN61   SING N N 52 
MOD N6    HN62   SING N N 53 
MOD N1    C2     SING N N 54 
MOD N1    HN1    SING N N 55 
MOD C2    N3     DOUB N N 56 
MOD C2    H3     SING N N 57 
MOD N3    C4     SING N N 58 
MOD C4    H4     SING N N 59 
# 
loop_
_pdbx_chem_comp_descriptor.comp_id 
_pdbx_chem_comp_descriptor.type 
_pdbx_chem_comp_descriptor.program 
_pdbx_chem_comp_descriptor.program_version 
_pdbx_chem_comp_descriptor.descriptor 
MOD SMILES           ACDLabs              10.04 "O=P(O)(OCC(N)CCSC)OCC3OC(N2C=NC1=C(N)NC=NC12)C(O)C3O" 
MOD InChI            InChI                1.02b 
"InChI=1/C15H27N6O7PS/c1-30-3-2-8(16)4-26-29(24,25)27-5-9-11(22)12(23)15(28-9)21-7-20-10-13(17)18-6-19-14(10)21/h6-9,11-12,14-15,22-23H,2-5,16-17H2,1H3,(H,18,19)(H,24,25)/t8-,9+,11+,12+,14?,15+/m0/s1/f/h18,24H" 
MOD InChIKey         InChI                1.02b GJUQRKWTINGHCW-VLAJIJNVDP 
MOD SMILES_CANONICAL CACTVS               3.341 "CSCC[C@H](N)CO[P@@](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N2C=NC3=C(N)NC=N[C@@H]23" 
MOD SMILES           CACTVS               3.341 "CSCC[CH](N)CO[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O)N2C=NC3=C(N)NC=N[CH]23" 
MOD SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CSCC[C@@H](CO[P@](=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(NC=NC32)N)O)O)N" 
MOD SMILES           "OpenEye OEToolkits" 1.5.0 "CSCCC(COP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C(NC=NC32)N)O)O)N" 
# 
loop_
_pdbx_chem_comp_identifier.comp_id 
_pdbx_chem_comp_identifier.type 
_pdbx_chem_comp_identifier.program 
_pdbx_chem_comp_identifier.program_version 
_pdbx_chem_comp_identifier.identifier 
MOD "SYSTEMATIC NAME" ACDLabs              10.04 "5'-O-[(S)-{[(2S)-2-amino-4-(methylsulfanyl)butyl]oxy}(hydroxy)phosphoryl]adenosine"                                                         
MOD "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(2R,3S,4R,5R)-5-(6-amino-1,4-dihydropurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methyl [(2S)-2-amino-4-methylsulfanyl-butyl] hydrogen phosphate" 
# 
